[3-butyl-3-ethyl-1,1-dihydroxy-2-[(4-methoxyphenyl)methyl]-7-methylsulfonyl-5-phenyl-4H-1λ4,2,5-benzothiadiazepin-8-yl] trifluoromethanesulfonate

C30H37F3N2O8S3 — CID 174203999

IUPAC[3-butyl-3-ethyl-1,1-dihydroxy-2-[(4-methoxyphenyl)methyl]-7-methylsulfonyl-5-phenyl-4H-1λ4,2,5-benzothiadiazepin-8-yl] trifluoromethanesulfonate
SMILESCCCCC1(CC)CN(c2ccccc2)c2cc(S(C)(=O)=O)c(OS(=O)(=O)C(F)(F)F)cc2S(O)(O)N1Cc1ccc(OC)cc1
InChIInChI=1S/C30H37F3N2O8S3/c1-5-7-17-29(6-2)21-34(23-11-9-8-10-12-23)25-18-28(44(4,36)37)26(43-46(40,41)30(31,32)33)19-27(25)45(38,39)35(29)20-22-13-15-24(42-3)16-14-22/h8-16,18-19,38-39H,5-7,17,20-21H2,1-4H3
InChIKeyYNEIXINYOJBKTA-UHFFFAOYSA-N
MW706.83 g/mol
LogP7.34
Rot. Bonds11

About [3-butyl-3-ethyl-1,1-dihydroxy-2-[(4-methoxyphenyl)methyl]-7-methylsulfonyl-5-phenyl-4H-1λ4,2,5-benzothiadiazepin-8-yl] trifluoromethanesulfonate

[3-butyl-3-ethyl-1,1-dihydroxy-2-[(4-methoxyphenyl)methyl]-7-methylsulfonyl-5-phenyl-4H-1λ4,2,5-benzothiadiazepin-8-yl] trifluoromethanesulfonate (PubChem CID 174203999) has the molecular formula C30H37F3N2O8S3 and a molecular weight of 706.83 g/mol. Its IUPAC name is [3-butyl-3-ethyl-1,1-dihydroxy-2-[(4-methoxyphenyl)methyl]-7-methylsulfonyl-5-phenyl-4H-1λ4,2,5-benzothiadiazepin-8-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[3-butyl-3-ethyl-1,1-dihydroxy-2-[(4-methoxyphenyl)methyl]-7-methylsulfonyl-5-phenyl-4H-1λ4,2,5-benzothiadiazepin-8-yl] trifluoromethanesulfonate
PubChem CID174203999
Molecular FormulaC30H37F3N2O8S3
Molecular Weight706.83 g/mol
Exact Mass706.17
IUPAC Name[3-butyl-3-ethyl-1,1-dihydroxy-2-[(4-methoxyphenyl)methyl]-7-methylsulfonyl-5-phenyl-4H-1λ4,2,5-benzothiadiazepin-8-yl] trifluoromethanesulfonate
SMILESCCCCC1(CC)CN(c2ccccc2)c2cc(S(C)(=O)=O)c(OS(=O)(=O)C(F)(F)F)cc2S(O)(O)N1Cc1ccc(OC)cc1
InChIInChI=1S/C30H37F3N2O8S3/c1-5-7-17-29(6-2)21-34(23-11-9-8-10-12-23)25-18-28(44(4,36)37)26(43-46(40,41)30(31,32)33)19-27(25)45(38,39)35(29)20-22-13-15-24(42-3)16-14-22/h8-16,18-19,38-39H,5-7,17,20-21H2,1-4H3
InChIKeyYNEIXINYOJBKTA-UHFFFAOYSA-N
XLogP7.34
TPSA133.68 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.83
LogP ≤ 57.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze [3-butyl-3-ethyl-1,1-dihydroxy-2-[(4-methoxyphenyl)methyl]-7-methylsulfonyl-5-phenyl-4H-1λ4,2,5-benzothiadiazepin-8-yl] trifluoromethanesulfonate with MolForge

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Related Compounds

ethyl 2-[[3-butyl-3-ethyl-1,1-dihydroxy-7-methoxy-2-[(4-methoxyphenyl)methyl]-5-phenyl-4H-1λ4,2,5-benzothiadiazepin-8-yl]methylsulfanyl]acetate
CID 174200916
(3,3-dibutyl-1,1-dihydroxy-7-methoxy-5-phenyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl) trifluoromethanesulfonate
CID 174204010
[3-butyl-3-ethyl-7-methoxy-5-(4-methoxyphenyl)-2,4-dihydro-1,5-benzothiazepin-8-yl] trifluoromethanesulfonate
CID 177169368
(Z)-3-[[3,3-dibutyl-7-(dimethylamino)-2-[(4-methoxyphenyl)methyl]-1,1-dioxo-5-phenyl-4H-1λ6,2,5-benzothiadiazepin-8-yl]oxy]-2-fluoroprop-2-enoic acid
CID 146268830
ethyl 2-[[3-butyl-3-ethyl-2-[(4-methoxyphenyl)methyl]-7-methylsulfanyl-1,1-dioxo-5-phenyl-4H-1λ6,2,5-benzothiadiazepin-8-yl]methylsulfanyl]acetate
CID 170940916
[3,3-dibutyl-5-(4-fluorophenyl)-1,1-dihydroxy-7-methoxy-2,4-dihydro-1λ4,5-benzothiazepin-8-yl] trifluoromethanesulfonate
CID 174201509
(3-butyl-3-methyl-2-methylphosphanyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-4H-1λ6,2,5-benzothiadiazepin-8-yl) trifluoromethanesulfonate
CID 174199086
2-[(3-butyl-3-ethyl-2-methylphosphanyl-7-methylsulfonyl-1,1-dioxo-5-phenyl-4H-1λ6,2,5-benzothiadiazepin-8-yl)methylsulfanyl]acetic acid
CID 174198965
(2R)-2-[[2-[(3-butyl-3-ethyl-7-methylsulfonyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]acetyl]amino]-2-phenylacetic acid
CID 58821182
3,3-dibutyl-8-methoxy-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepine 1,1-dioxide
CID 146268912
3,3-dibutyl-7-ethyl-8-methoxy-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepine 1,1-dioxide
CID 146268767
3-butyl-3-ethyl-7-iodo-8-methoxy-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepine 1,1-dioxide
CID 146268789

Frequently Asked Questions

What is the IUPAC name of [3-butyl-3-ethyl-1,1-dihydroxy-2-[(4-methoxyphenyl)methyl]-7-methylsulfonyl-5-phenyl-4H-1λ4,2,5-benzothiadiazepin-8-yl] trifluoromethanesulfonate?
The IUPAC name of [3-butyl-3-ethyl-1,1-dihydroxy-2-[(4-methoxyphenyl)methyl]-7-methylsulfonyl-5-phenyl-4H-1λ4,2,5-benzothiadiazepin-8-yl] trifluoromethanesulfonate (CID 174203999) is [3-butyl-3-ethyl-1,1-dihydroxy-2-[(4-methoxyphenyl)methyl]-7-methylsulfonyl-5-phenyl-4H-1λ4,2,5-benzothiadiazepin-8-yl] trifluoromethanesulfonate.
What is the SMILES notation for [3-butyl-3-ethyl-1,1-dihydroxy-2-[(4-methoxyphenyl)methyl]-7-methylsulfonyl-5-phenyl-4H-1λ4,2,5-benzothiadiazepin-8-yl] trifluoromethanesulfonate?
The canonical SMILES for [3-butyl-3-ethyl-1,1-dihydroxy-2-[(4-methoxyphenyl)methyl]-7-methylsulfonyl-5-phenyl-4H-1λ4,2,5-benzothiadiazepin-8-yl] trifluoromethanesulfonate is CCCCC1(CC)CN(c2ccccc2)c2cc(S(C)(=O)=O)c(OS(=O)(=O)C(F)(F)F)cc2S(O)(O)N1Cc1ccc(OC)cc1.
What is the InChIKey of [3-butyl-3-ethyl-1,1-dihydroxy-2-[(4-methoxyphenyl)methyl]-7-methylsulfonyl-5-phenyl-4H-1λ4,2,5-benzothiadiazepin-8-yl] trifluoromethanesulfonate?
The InChIKey is YNEIXINYOJBKTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37F3N2O8S3/c1-5-7-17-29(6-2)21-34(23-11-9-8-10-12-23)25-18-28(44(4,36)37)26(43-46(40,41)30(31,32)33)19-27(25)45(38,39)35(29)20-22-13-15-24(42-3)16-14-22/h8-16,18-19,38-39H,5-7,17,20-21H2,1-4H3.
What are the key properties of [3-butyl-3-ethyl-1,1-dihydroxy-2-[(4-methoxyphenyl)methyl]-7-methylsulfonyl-5-phenyl-4H-1λ4,2,5-benzothiadiazepin-8-yl] trifluoromethanesulfonate?
[3-butyl-3-ethyl-1,1-dihydroxy-2-[(4-methoxyphenyl)methyl]-7-methylsulfonyl-5-phenyl-4H-1λ4,2,5-benzothiadiazepin-8-yl] trifluoromethanesulfonate has a molecular weight of 706.83 g/mol, XLogP of 7.34, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [3-butyl-3-ethyl-1,1-dihydroxy-2-[(4-methoxyphenyl)methyl]-7-methylsulfonyl-5-phenyl-4H-1λ4,2,5-benzothiadiazepin-8-yl] trifluoromethanesulfonate is sourced from PubChem (CID 174203999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).